(3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one

C18H34O2Si — CID 11120484

IUPAC(3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one
SMILESC#C[C@@H](C)C(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C18H34O2Si/c1-11-13(3)16(19)15(5)17(14(4)12-2)20-21(9,10)18(6,7)8/h1,13-15,17H,12H2,2-10H3/t13-,14+,15-,17+/m1/s1
InChIKeyZJLVFZMXFLZRHN-DLTWYDFYSA-N
MW310.55 g/mol
LogP4.90
Rot. Bonds7

About (3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one

(3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one (PubChem CID 11120484) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is (3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one.

Molecular Properties

Compound Name(3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one
PubChem CID11120484
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Name(3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one
SMILESC#C[C@@H](C)C(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC
InChIInChI=1S/C18H34O2Si/c1-11-13(3)16(19)15(5)17(14(4)12-2)20-21(9,10)18(6,7)8/h1,13-15,17H,12H2,2-10H3/t13-,14+,15-,17+/m1/s1
InChIKeyZJLVFZMXFLZRHN-DLTWYDFYSA-N
XLogP4.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.55
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one with MolForge

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Launch Full Analysis

Related Compounds

Ctk2A4066
CID 11403317
(4R,5S,6S)-4,6-dimethyl-5-trimethylsilyloxyoctan-3-one
CID 11715729
(4S,5S,6S)-4,6-dimethyl-5-triethylsilyloxyoctan-3-one
CID 11716179
(4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptan-3-one
CID 11821760
(4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylheptan-3-one
CID 13891738
(6S)-4,6-dimethyl-5-triethylsilyloxyoctan-3-one
CID 46197383
(2S)-2-[(3S,4S,5S)-2,2-ditert-butyl-3,4-dimethyloxasilolan-5-yl]pentan-3-one
CID 134830919
(4S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethylnonane-3,7-dione
CID 134838174
CID 134890037
CID 134890037
(5S,6S)-5-[tert-butyl(dimethyl)silyl]oxy-6-methylnon-8-yn-2-one
CID 154719880
1-[(2S,5S,6R)-6-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-5-methyloxan-2-yl]-6-methylhept-3-yn-2-one
CID 16726243
(2R,3S,11S)-2-[tert-butyl(dimethyl)silyl]oxy-3,11-dimethylnonacosan-4-one
CID 88510900

Frequently Asked Questions

What is the IUPAC name of (3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one?
The IUPAC name of (3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one (CID 11120484) is (3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one.
What is the SMILES notation for (3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one?
The canonical SMILES for (3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one is C#C[C@@H](C)C(=O)[C@@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)CC.
What is the InChIKey of (3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one?
The InChIKey is ZJLVFZMXFLZRHN-DLTWYDFYSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-11-13(3)16(19)15(5)17(14(4)12-2)20-21(9,10)18(6,7)8/h1,13-15,17H,12H2,2-10H3/t13-,14+,15-,17+/m1/s1.
What are the key properties of (3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one?
(3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one has a molecular weight of 310.55 g/mol, XLogP of 4.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,6S,7S)-6-[tert-butyl(dimethyl)silyl]oxy-3,5,7-trimethylnon-1-yn-4-one is sourced from PubChem (CID 11120484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).